2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol

C21H33NO2 — CID 68801883

IUPAC2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
SMILESCOc1cccc(C2(O)CCCCCC2CN2CCCCCC2)c1
InChIInChI=1S/C21H33NO2/c1-24-20-12-9-11-18(16-20)21(23)13-6-4-5-10-19(21)17-22-14-7-2-3-8-15-22/h9,11-12,16,19,23H,2-8,10,13-15,17H2,1H3
InChIKeyRCBQYXRMAIXSRW-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.34
Rot. Bonds4

About 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol

2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol (PubChem CID 68801883) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
PubChem CID68801883
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
SMILESCOc1cccc(C2(O)CCCCCC2CN2CCCCCC2)c1
InChIInChI=1S/C21H33NO2/c1-24-20-12-9-11-18(16-20)21(23)13-6-4-5-10-19(21)17-22-14-7-2-3-8-15-22/h9,11-12,16,19,23H,2-8,10,13-15,17H2,1H3
InChIKeyRCBQYXRMAIXSRW-UHFFFAOYSA-N
XLogP4.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
1-(6-methoxynaphthalen-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 163439773
[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol
CID 10125712
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
cis-(1R,2R)-1-[3-(trideuteriomethoxy)phenyl]-2-[(trideuteriomethylamino)methyl]cyclohexan-1-ol
CID 59253436

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol (CID 68801883) is 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol is COc1cccc(C2(O)CCCCCC2CN2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol?
The InChIKey is RCBQYXRMAIXSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-24-20-12-9-11-18(16-20)21(23)13-6-4-5-10-19(21)17-22-14-7-2-3-8-15-22/h9,11-12,16,19,23H,2-8,10,13-15,17H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol?
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol has a molecular weight of 331.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol is sourced from PubChem (CID 68801883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).